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CAS 120-05-8 SULFURETIN molecular structure lightbox
CAS RN: 120-05-8

SULFURETIN

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8 package records8 with current stock1 grade group
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Batchno.20250903 100mg In stock Shanghai Inquiry
Batchno.20260614 10mg In stock Shanghai Inquiry
Batchno.20250215 1mg In stock Shanghai Inquiry
Batchno.20251223 1mg / 5mg Confirm by inquiry Shanghai Inquiry
Batchno.20251207 250mg In stock Shanghai Inquiry
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Batchno.20260109 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS120-05-8
  • Purity/Analytical Methods: >99.0%
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120-05-8 / (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one

6,3',4'-Trihydroxyaurone | 3(2H)-Benzofuranone, 2-[(3,4-dihydroxyphenyl)methylene]-6-hydroxy- | SCHEMBL634007

Standard CAS: 120-05-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
120-05-8
Multi CAS
Yes
Molecular Formula
C15H10O5
Molecular Weight
270.240000
Exact Mass
270.052823
SMILES
C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O)O)O
InChI
InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-
InChIKey
RGNXWPVNPFAADO-NSIKDUERSA-N
Synonyms
6,3',4'-Trihydroxyaurone 3(2H)-Benzofuranone, 2-[(3,4-dihydroxyphenyl)methylene]-6-hydroxy- SCHEMBL634007 3',4',6-Trihydroxyaurone; 3',4',6-Trihydroxybenzalcoumaranone SCHEMBL30214408

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
70.81
TPSA
86.99

LogP / Solubility

WLOGP
2.42
MLOGP
2.14
XLogP3
2.5
Consensus LogP
2.35
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.

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